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151_2_2256842 Dupes Run TOTOPOL

Structure Data

Name

151_2_2256842

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.98

FD (T/1000 Å³)

29.150

UC volume (Å³)

411.666

avg. TD₁₀

1066

Lattice Parameters

6.641

10.778

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677
VS T1	4.4.6_{2}.8.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_151_2_2256842_bgbmin.cif
# energy = 0.983825
#FD = 29.15 T-atoms/1000 Angstroms^3

_cell_length_a           6.6411
_cell_length_b           6.6411
_cell_length_c           10.7779
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27772 0.13886 0.27400
O O_11_1 -0.07999 -0.03999 1.00000
O O_12_1 0.43625 0.35832 0.62889
O O_12_2 0.11738 0.38367 0.05729
O O_12_3 0.30549 0.00740 0.14584
Si Si2 0.35893 0.39787 0.00000
O O_22_1 0.34630 0.17315 1.00000

_iza_sc_Energy_eV_TO2 = 0.983825

_iza_sc_FrameworkDensity = 29.150015

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677 
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 19 6.641086220 10.777886140 0.277717562 0.138859036 0.274002156 0.358933323 0.397873943 0.000003184 -0.039994346 0.436248481 0.358319456 0.628894856 0.117377912 0.383666395 0.057285210 0.305489952 0.007398943 0.145839787 0.173151000 0.983824968
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 15 0
# 0 5 1
# 0 19 1
# 0 23 1
# 1 23 1